1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine

C12H21N3O2S — CID 115336880

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCNC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-13-12(6-10-7-14-15(2)8-10)11-4-5-18(16,17)9-11/h7-8,11-13H,3-6,9H2,1-2H3
InChIKeyAHQIGCSJRKRNPI-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.38
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 115336880) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID115336880
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCCNC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-13-12(6-10-7-14-15(2)8-10)11-4-5-18(16,17)9-11/h7-8,11-13H,3-6,9H2,1-2H3
InChIKeyAHQIGCSJRKRNPI-UHFFFAOYSA-N
XLogP0.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011871
1-(4,4-dimethylcyclohexyl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 65392430
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
N-ethyl-1-(3-ethylcyclohexyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 65413948
N-ethyl-2-(1-ethylpyrazol-4-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 115998211
N-[1-cyclohexyl-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126447
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115336951
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine (CID 115336880) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine is CCNC(Cc1cnn(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is AHQIGCSJRKRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-13-12(6-10-7-14-15(2)8-10)11-4-5-18(16,17)9-11/h7-8,11-13H,3-6,9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 271.39 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115336880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).